Detailed information for compound 280279

Basic information

Technical information
  • TDR Targets ID: 280279
  • Name: methylsulfinylmethyl 2-acetyloxybenzoate
  • MW: 256.275 | Formula: C11H12O5S
  • H donors: 0 H acceptors: 3 LogP: 1.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][S+](COC(=O)c1ccccc1OC(=O)C)C
  • InChi: 1S/C11H12O5S/c1-8(12)16-10-6-4-3-5-9(10)11(13)15-7-17(2)14/h3-6H,7H2,1-2H3
  • InChiKey: ZUYDNEVBJGMSGH-UHFFFAOYSA-N  

Network

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Synonyms

  • methylsulfinylmethyl 2-acetoxybenzoate
  • 2-acetoxybenzoic acid methylsulfinylmethyl ester
  • 76432-33-2
  • MSMAB
  • Benzoic acid, 2-(acetyloxy)-, (methylsulfinyl)methyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.1146 0.3344 0.3338
Schistosoma mansoni tyrosine kinase 0.0146 0.0192 0.0184
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0152 0.0211 0.0203
Schistosoma mansoni tyrosine kinase 0.0275 0.0598 0.059
Loa Loa (eye worm) TK/EGFR protein kinase 0.0275 0.0598 0.059
Schistosoma mansoni sodium/chloride dependent transporter 0.0152 0.0211 0.0203
Schistosoma mansoni tyrosine kinase 0.0146 0.0192 0.0184
Loa Loa (eye worm) hypothetical protein 0.0152 0.0211 0.0203
Schistosoma mansoni tyrosine kinase 0.0146 0.0192 0.0184
Echinococcus granulosus epidermal growth factor receptor 0.0275 0.0598 0.059
Brugia malayi ERG2 and Sigma1 receptor like protein 0.2241 0.6798 0.6795
Echinococcus multilocularis epidermal growth factor receptor 0.0275 0.0598 0.0598
Schistosoma mansoni tyrosine kinase 0.0148 0.0197 0.0189
Schistosoma mansoni tyrosine kinase 0.0148 0.0197 0.0189
Echinococcus granulosus epidermal growth factor receptor 0.0148 0.0197 0.0189
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2241 0.6798 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0152 0.0211 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.3257 1 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.3257 1 1
Loa Loa (eye worm) hypothetical protein 0.2241 0.6798 0.6795
Echinococcus multilocularis epidermal growth factor receptor 0.0148 0.0197 0.0197
Leishmania major C-8 sterol isomerase-like protein 0.2241 0.6798 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.0211 0.0203
Loa Loa (eye worm) hypothetical protein 0.0152 0.0211 0.0203
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0152 0.0211 0.0203
Brugia malayi Furin-like cysteine rich region family protein 0.0275 0.0598 0.059
Echinococcus granulosus vesicular acetylcholine transporter 0.3257 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0152 0.0211 0.0203
Echinococcus multilocularis insulin receptor 0.0088 0.0009 0.0009
Loa Loa (eye worm) serotonin transporter b 0.0152 0.0211 0.0203
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.3257 1 1
Schistosoma mansoni vesicular acetylcholine transporter 0.3257 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0152 0.0211 0.0203
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0088 0.0009 0.0009
Echinococcus granulosus serotonin transporter 0.0152 0.0211 0.0203
Echinococcus multilocularis serotonin transporter 0.0152 0.0211 0.0211
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0148 0.0197 0.0189
Trypanosoma brucei C-8 sterol isomerase, putative 0.2241 0.6798 0.5

Activities

Activity type Activity value Assay description Source Reference
Aspirin formed (ADMET) = 30 % Percentage of aspirin formed during hydrolysis of the compound in 10% human plasma at pH 7.4 at 37 degrees celsius ChEMBL. 2918521
Aspirin formed (ADMET) = 30 % Percentage of aspirin formed during hydrolysis of the compound in 10% human plasma at pH 7.4 at 37 degrees celsius ChEMBL. 2918521
Aspirin formed (ADMET) = 31 % Percentage of aspirin formed during hydrolysis of the compound in undiluted human plasma at pH 7.4 at 37 degrees celsius ChEMBL. 2918521
Aspirin formed (ADMET) = 31 % Percentage of aspirin formed during hydrolysis of the compound in undiluted human plasma at pH 7.4 at 37 degrees celsius ChEMBL. 2918521
K obs (ADMET) = 2070 min-1 Observed pseudo-first order rate constant ChEMBL. 2918521
K1 (ADMET) = 621 min-1 Observed first order rate constant ChEMBL. 2918521
K2 (ADMET) = 1450 min-1 Observed second order rate constant ChEMBL. 2918521
logP (ADMET) = 0.141 Partition coefficient (logP) ChEMBL. 2918521
S = 4.23 mg ml-1 Solubility (21 degrees C) ChEMBL. 2918521
T1/2 (ADMET) = 3.3 min t1/2 in 10% human plasma ChEMBL. 2918521
T1/2 (ADMET) = 3.3 min t1/2 in 10% human plasma ChEMBL. 2918521

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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